OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Cyclamin


Physiochemical Properties
Molecular Weight 1223.36 nRot 14
Heavy Atom Molecular Weight 1128.61 nRig 1
Exact Molecular Weight 1222.6 nRing 11
Solubility: LogS -1.374 nHRing 6
Solubility: LogP 2.078 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 58 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 181.193
nHD 15 BPOL 114.265
Medicinal Chemistry Properties
QED 0.436
Synth 2.484
Natural Product Likeliness 2.308
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.388
HIA 0.004
CACO-2 -4.128
Distribution
MDCK 0.0000396
BBB 0.964
PPB 0.573274
VDSS 1.066
Metabolism
FU 0.495884
CYP1A2-inh 0.398
CYP1A2-sub 0.617
CYP2c19-inh 0.039
CYP2c19-sub 0.42
CYP2c9-inh 0.014
CYP2c9-sub 0.715
CYP2d6-inh 0.007
CYP2d6-sub 0.215
CYP3a4-inh 0.021
CYP3a4-sub 0.148
Excretion
CL 10.048
T12 0.834
Toxicity
hERG 0.015
Ames 0.007
ROA 0.025
SkinSen 0.83
Carcinogencity 0.437
EI 0.992
Respiratory 0.038
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.876247
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A database of all the medicinal plants having PAN India presence.
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